[acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate

C20H21NO6S — CID 135051717

IUPAC[acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate
SMILESC=Cc1c(NS(=O)(=O)c2ccc(C)cc2)cccc1C(OC(C)=O)OC(C)=O
InChIInChI=1S/C20H21NO6S/c1-5-17-18(20(26-14(3)22)27-15(4)23)7-6-8-19(17)21-28(24,25)16-11-9-13(2)10-12-16/h5-12,20-21H,1H2,2-4H3
InChIKeyLPZWSZFPJCHXOB-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.56
Rot. Bonds7

About [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate

[acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate (PubChem CID 135051717) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate
PubChem CID135051717
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name[acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate
SMILESC=Cc1c(NS(=O)(=O)c2ccc(C)cc2)cccc1C(OC(C)=O)OC(C)=O
InChIInChI=1S/C20H21NO6S/c1-5-17-18(20(26-14(3)22)27-15(4)23)7-6-8-19(17)21-28(24,25)16-11-9-13(2)10-12-16/h5-12,20-21H,1H2,2-4H3
InChIKeyLPZWSZFPJCHXOB-UHFFFAOYSA-N
XLogP3.56
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate?
The IUPAC name of [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate (CID 135051717) is [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate.
What is the SMILES notation for [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate?
The canonical SMILES for [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate is C=Cc1c(NS(=O)(=O)c2ccc(C)cc2)cccc1C(OC(C)=O)OC(C)=O.
What is the InChIKey of [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate?
The InChIKey is LPZWSZFPJCHXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-5-17-18(20(26-14(3)22)27-15(4)23)7-6-8-19(17)21-28(24,25)16-11-9-13(2)10-12-16/h5-12,20-21H,1H2,2-4H3.
What are the key properties of [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate?
[acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate has a molecular weight of 403.46 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate is sourced from PubChem (CID 135051717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).